[gmx-users] wt% of the solvent

[ISHRAT JAHAN]

Hi,
You have to calculate the number of alcohol and water molecules in the box
and use genbox command with -nmol option.In -nmol put number of alcohol
molecule and from the output of genbox command remove the extra number of
water molecules with the calculated one.


On Sun, Apr 2, 2017 at 12:34 AM, Sam Dav <samdav800 at gmail.com> wrote:

> Hello GROMACS users.
> I'm trying to solvate a polymer in (20 wt% alcohol +80 wt% water)
> which command should I use to get the correct percentage? I'm using linux.
> or should I calculate the number of molecules in the box.
> Thanks in advance
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